기본 정보
- CAS
380540-38-5- 표준 SMILES
Cc1ccccc1-n1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CC(C)(C)OC3- InChIKey
GGLANIQVVJALTP-UHFFFAOYSA-N- 분자식
- C25H22Cl2N2O2S2
- 평균 분자량
- 517.5 g/mol
이름 및 식별자
- 우선 이름
- 2-[(3,4-dichlorobenzyl)sulfanyl]-6,6-dimethyl-3-(2-methylphenyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- IUPAC
- 5-[(3,4-dichlorophenyl)methylsulfanyl]-12,12-dimethyl-4-(2-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
- 영어명
- 2-[(3,4-dichlorobenzyl)sulfanyl]-6,6-dimethyl-3-(2-methylphenyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- 분자식
- C25H22Cl2N2O2S2
- 분자량
- 517.49
이름 및 동의어
2-[(3,4-dichlorobenzyl)sulfanyl]-6,6-dimethyl-3-(2-methylphenyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-oneSTK283308AKOS005427123ST51027523AJ-292/410431112-((3,4-dichlorobenzyl)thio)-6,6-dimethyl-3-(o-tolyl)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one2-[(3,4-dichlorophenyl)methylthio]-6,6-dimethyl-3-(2-methylphenyl)-3,5,6-trihy dro-8H-pyrimidino[5',4'-5,4]thiopheno[2,3-c]pyran-4-one5-[(3,4-dichlorophenyl)methylsulfanyl]-12,12-dimethyl-4-(2-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one4H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one, 2-[[(3,4-dichlorophenyl)methyl]thio]-3,5,6,8-tetrahydro-6,6-dimethyl-3-(2-methylphenyl)-
데이터베이스 식별자
- CAS
380540-38-5
물성
구조 계산 물성
- XLogP
- 6.8
- 극성 표면적
- 95.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 782
물리화학적 성질
- 끓는 점
- 675.4 · 675.4±65.0 °C(Predicted)
- 밀도
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -0.18 · -0.18±0.40(Predicted)
화학 및 산업
공급사3 곳
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